- InChI
- InChI=1S/C6H6N6O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16/h7-9H2
- InChI Key
- JDFUJAMTCCQARF-UHFFFAOYSA-N
- Formula
- C6H6N6O6
- SMILES
-
Nc1c([N+](=O)[O-])c(N)c([N+](=
O)[O-])c(N)c1[N+](=O)[O-] - Molecular Weight1
- 258.15
- CAS
- 3058-38-6
- Other Names
-
- s-Triaminotrinitrobenzene
- sym-Triaminotrinitrobenzene
- TATB
- 1,3,5-Triamino-2,4,6-trinitrobenzene
- 2,4,6-Trinitro-1,3,5-benzenetriamine
- 2,4,6-Trinitrobenzene-1,3,5-triamine
- NSC 243156
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | -3079.00 ± 2.00 | kJ/mol | NIST |
| ΔfG° | 369.90 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 81.10 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | [-154.00; -74.70] | kJ/mol |
|
| ΔfH°solid | -74.70 ± 3.00 | kJ/mol | NIST |
| ΔfH°solid | -140.00 ± 5.00 | kJ/mol | NIST |
| ΔfH°solid | -154.00 | kJ/mol | NIST |
| ΔfusH° | 53.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 116.23 | kJ/mol | Joback Calculated Property |
| log10WS | -2.33 | Crippen Calculated Property | |
| logPoct/wat | 0.158 | Crippen Calculated Property | |
| McVol | 153.840 | ml/mol | McGowan Calculated Property |
| Pc | 5644.74 | kPa | Joback Calculated Property |
| Tboil | 1061.37 | K | Joback Calculated Property |
| Tc | 1361.30 | K | Joback Calculated Property |
| Tfus | 927.01 | K | Joback Calculated Property |
| Vc | 0.597 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [447.99; 459.16] | J/mol×K | [1061.37; 1361.30] |
|
|
T(K) Ideal gas heat capacity (J/mol×K) 448 450 452 454 456 458 460 1100 1200 1300 | ||||
| Cp,gas | 447.99 | J/mol×K | 1061.37 | Joback Calculated Property |
| Cp,gas | 452.00 | J/mol×K | 1111.36 | Joback Calculated Property |
| Cp,gas | 455.08 | J/mol×K | 1161.35 | Joback Calculated Property |
| Cp,gas | 457.27 | J/mol×K | 1211.34 | Joback Calculated Property |
| Cp,gas | 458.62 | J/mol×K | 1261.32 | Joback Calculated Property |
| Cp,gas | 459.16 | J/mol×K | 1311.31 | Joback Calculated Property |
| Cp,gas | 458.93 | J/mol×K | 1361.30 | Joback Calculated Property |
| ΔsubH | [168.00; 168.20] | kJ/mol | [423.00; 426.50] |
|
| ΔsubH | 168.00 | kJ/mol | 423.00 | NIST |
| ΔsubH | 168.20 | kJ/mol | 426.50 | NIST |
Similar Compounds
Find more compounds similar to 1,3,5-Benzenetriamine, 2,4,6-trinitro-.
Sources
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